1,5-bis[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-3-[2-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]ethyl]-N-methylpentan-3-amine;hydrochloride

C68H77Cl4N19 — CID 142777614

IUPAC1,5-bis[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-3-[2-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]ethyl]-N-methylpentan-3-amine;hydrochloride
SMILESCNC(CCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1)(CCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1)CCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1.Cl
InChIInChI=1S/C68H76Cl3N19.ClH/c1-72-68(23-35-82-41-50-38-53(69)11-14-56(50)88-62(44-82)76-79-65(88)47-17-29-85(30-18-47)59-8-2-5-26-73-59,24-36-83-42-51-39-54(70)12-15-57(51)89-63(45-83)77-80-66(89)48-19-31-86(32-20-48)60-9-3-6-27-74-60)25-37-84-43-52-40-55(71)13-16-58(52)90-64(46-84)78-81-67(90)49-21-33-87(34-22-49)61-10-4-7-28-75-61;/h2-16,26-28,38-40,47-49,72H,17-25,29-37,41-46H2,1H3;1H
InChIKeyJVTXCMSJAICHGR-UHFFFAOYSA-N
MW1302.31 g/mol
LogP11.62
Rot. Bonds16

About 1,5-bis[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-3-[2-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]ethyl]-N-methylpentan-3-amine;hydrochloride

1,5-bis[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-3-[2-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]ethyl]-N-methylpentan-3-amine;hydrochloride (PubChem CID 142777614) has the molecular formula C68H77Cl4N19 and a molecular weight of 1302.31 g/mol. Its IUPAC name is 1,5-bis[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-3-[2-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]ethyl]-N-methylpentan-3-amine;hydrochloride.

Molecular Properties

Compound Name1,5-bis[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-3-[2-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]ethyl]-N-methylpentan-3-amine;hydrochloride
PubChem CID142777614
Molecular FormulaC68H77Cl4N19
Molecular Weight1302.31 g/mol
Exact Mass1299.54
IUPAC Name1,5-bis[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-3-[2-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]ethyl]-N-methylpentan-3-amine;hydrochloride
SMILESCNC(CCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1)(CCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1)CCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1.Cl
InChIInChI=1S/C68H76Cl3N19.ClH/c1-72-68(23-35-82-41-50-38-53(69)11-14-56(50)88-62(44-82)76-79-65(88)47-17-29-85(30-18-47)59-8-2-5-26-73-59,24-36-83-42-51-39-54(70)12-15-57(51)89-63(45-83)77-80-66(89)48-19-31-86(32-20-48)60-9-3-6-27-74-60)25-37-84-43-52-40-55(71)13-16-58(52)90-64(46-84)78-81-67(90)49-21-33-87(34-22-49)61-10-4-7-28-75-61;/h2-16,26-28,38-40,47-49,72H,17-25,29-37,41-46H2,1H3;1H
InChIKeyJVTXCMSJAICHGR-UHFFFAOYSA-N
XLogP11.62
TPSA162.27 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001302.31
LogP ≤ 511.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Analyze 1,5-bis[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-3-[2-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]ethyl]-N-methylpentan-3-amine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,5-bis[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-3-[2-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]ethyl]-N-methylpentan-3-amine;hydrochloride?
The IUPAC name of 1,5-bis[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-3-[2-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]ethyl]-N-methylpentan-3-amine;hydrochloride (CID 142777614) is 1,5-bis[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-3-[2-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]ethyl]-N-methylpentan-3-amine;hydrochloride.
What is the SMILES notation for 1,5-bis[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-3-[2-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]ethyl]-N-methylpentan-3-amine;hydrochloride?
The canonical SMILES for 1,5-bis[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-3-[2-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]ethyl]-N-methylpentan-3-amine;hydrochloride is CNC(CCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1)(CCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1)CCN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1.Cl.
What is the InChIKey of 1,5-bis[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-3-[2-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]ethyl]-N-methylpentan-3-amine;hydrochloride?
The InChIKey is JVTXCMSJAICHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H76Cl3N19.ClH/c1-72-68(23-35-82-41-50-38-53(69)11-14-56(50)88-62(44-82)76-79-65(88)47-17-29-85(30-18-47)59-8-2-5-26-73-59,24-36-83-42-51-39-54(70)12-15-57(51)89-63(45-83)77-80-66(89)48-19-31-86(32-20-48)60-9-3-6-27-74-60)25-37-84-43-52-40-55(71)13-16-58(52)90-64(46-84)78-81-67(90)49-21-33-87(34-22-49)61-10-4-7-28-75-61;/h2-16,26-28,38-40,47-49,72H,17-25,29-37,41-46H2,1H3;1H.
What are the key properties of 1,5-bis[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-3-[2-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]ethyl]-N-methylpentan-3-amine;hydrochloride?
1,5-bis[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-3-[2-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]ethyl]-N-methylpentan-3-amine;hydrochloride has a molecular weight of 1302.31 g/mol, XLogP of 11.62, 16 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-3-[2-[8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]ethyl]-N-methylpentan-3-amine;hydrochloride is sourced from PubChem (CID 142777614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).